5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid

C13H14ClNO4S — CID 114408252

IUPAC5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CC=CCC1
InChIInChI=1S/C13H14ClNO4S/c1-9-11(13(16)17)7-10(14)8-12(9)20(18,19)15-5-3-2-4-6-15/h2-3,7-8H,4-6H2,1H3,(H,16,17)
InChIKeyMTQXUKOGWXOJKT-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.30
Rot. Bonds3

About 5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid

5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid (PubChem CID 114408252) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid
PubChem CID114408252
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CC=CCC1
InChIInChI=1S/C13H14ClNO4S/c1-9-11(13(16)17)7-10(14)8-12(9)20(18,19)15-5-3-2-4-6-15/h2-3,7-8H,4-6H2,1H3,(H,16,17)
InChIKeyMTQXUKOGWXOJKT-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
CID 82883111
5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
CID 82883717
3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82875851
5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid
CID 166279422
[5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol
CID 114413737
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 43514463
3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82890696
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773
1-(3-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 141178417
5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 107216000
3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid
CID 114408300

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid?
The IUPAC name of 5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid (CID 114408252) is 5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid?
The canonical SMILES for 5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CC=CCC1.
What is the InChIKey of 5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid?
The InChIKey is MTQXUKOGWXOJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-9-11(13(16)17)7-10(14)8-12(9)20(18,19)15-5-3-2-4-6-15/h2-3,7-8H,4-6H2,1H3,(H,16,17).
What are the key properties of 5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid?
5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid has a molecular weight of 315.78 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid is sourced from PubChem (CID 114408252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).